Chemical Components in the PDB

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DTC : Summary

Code

DTC

One-letter code

X

Molecule name

BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE]

Synonyms

DICOUMAROL

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,3'S)-3,3'-methanediylbis(2H-chromene-2,4(3H)-dione)
OpenEye OEToolkits 1.7.2 3-[[2,4-bis(oxidanylidene)chromen-3-yl]methyl]chromene-2,4-dione

Formula

C19 H12 O6

Formal charge

0

Molecular weight

336.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c4ccccc4OC(=O)C1CC2C(=O)c3c(OC2=O)cccc3
SMILES CACTVS 3.370 O=C1Oc2ccccc2C(=O)[CH]1C[CH]3C(=O)Oc4ccccc4C3=O
SMILES OpenEye OEToolkits 1.7.2 c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4ccccc4OC3=O
Canonical SMILES CACTVS 3.370 O=C1Oc2ccccc2C(=O)[C@H]1C[C@@H]3C(=O)Oc4ccccc4C3=O
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4ccccc4OC3=O

IUPAC InChI

InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,12-13H,9H2/t12-,13+

IUPAC InChI key

HIZKPJUTKKJDGA-BETUJISGSA-N
DTC

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-03-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned